GENERAL INFO

Title: 000081201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.667099760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 2.1085 -0.0078 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2626 -53.7921 -62.9648 5.3139 -0.1119 -0.0882

JOB |

Energies

Energy Value Units
SCF Done: -805.667113263 Eh
Zero-point correction 0.120817 Eh
Thermal correction to Energy 0.128138 Eh
Thermal correction to Enthalpy 0.129082 Eh
Thermal correction to Gibbs Free Energy 0.088093 Eh
Sum of electronic and zero-point Energies -805.546296 Eh
Sum of electronic and thermal Energies -805.538976 Eh
Sum of electronic and thermal Enthalpies -805.538032 Eh
Sum of electronic and thermal Free Energies -805.579020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9611 2.0409 0.0017 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3557 -53.4474 -62.9652 -3.8317 -0.0931 0.0514

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